sekino_1993#

H. Sekino and R. J. Bartlett, “Molecular hyperpolarizabilities”, J. Chem. Phys. 98, 3022 (1993)

Source record · Catalogue · Review register

Source kind: theory

Recorded technique: Static alpha, beta, gamma by SCF (analytic TDHF at w = 0), MBPT(2), CCSD and CCSD(T) (ACES II; analytic dipole in finite fields of 0.005 a.u. and numerical differentiation, or energy derivatives), in Sadlej’s polarizability-consistent (POL) basis (‘basis 1’), with a diffuse d set on H (‘basis 2’); frequency dependence by analytic time-dependent Hartree-Fock (TDHF) at the ruby frequency w = 0.0656 a.u., the correlated dynamic values scaled by the TDHF percentage dispersion; experimental equilibrium geometries (Table I), no vibrational corrections (pp. 3023-3024).

Materials in structured entries: CO, CO2, H2, N2

Dataset quantities: hyperpolarizability

Contents: 47 datasets; 0 formulas.

Curation notes#

Identity: pdf page 1 is the publisher’s cover; journal pages 3022-3037 = pdf pages 2-17 (page = pdf page + 3020). Curated species: CO2 (Table II), N2 (III), H2 (IV), CO (VII); C2H4, HF, H2O, NH3, H2S are skipped. The text rendering of the library is poor in the footnotes; they were read on the rendered page image (pdf page 4).

DEFINITIONS (p. 3022): ‘In the static case this expansion becomes E(F) = E0 - mu_i F_i - (1/2) alpha_ij F_i F_j - (1/3!) beta_ijk F_i F_j F_k - (1/4!) gamma_ijkl F_i F_j F_k F_l + ...’: the T convention. gamma_par = (gamma_iijj + gamma_ijij + gamma_ijji)/15 (Table II footnote e). Processes (footnotes h-k): THG gamma(-3w; w, w, w); dc-SHG gamma(-2w; w, w, 0) (eshg); IDRI ‘intensity dependent refractive index, gamma(-w; w, w, -w)’ (kerr); EOKE ‘electro-optic Kerr effect, gamma(-w; w, 0, 0)’ (dc_kerr; ‘dc-OR, gamma(0; w, -w, 0) is numerically the same as EOKE after averaging’). All dynamic values are gamma_par (the isotropic parallel average), component ‘parallel’, not the dc Kerr gamma_K. Footnote b: ‘frequency dependent polarizabilities are evaluated at w = 0.0656 a.u. = 6443 A’ (image checked; 0.0656 a.u. is 6946 A, so ‘6443’ is a misprint; the wavelength column holds 0.0656 hartree). Footnote g: ‘Correlated frequency dependent values are estimated by gamma_par CORR(w) = (gamma_par TDHF(w) / gamma_par SCF(0)) x gamma_par CORR(0)’. Atomic units. Part electronic (clamped nuclei at the experimental geometry; for H2 R = 1.4 a0).

ESU CONVERSION (Table II footnote l, Table XVII): ‘Since chi_par^(3) = gamma_par/6 conversion factor is (1/6) x 5.037 x 10^-40 esu/molecule/a.u. = 8.395 x 10^-41 esu/molecule/a.u.’: Ward’s per-molecule chi^(3) is gamma_T/6. Table XVII (p. 3033) lists chi^(3) = gamma_par^dc-SHG / 6 in 10^-39 esu/molecule: conversions of the dc-SHG rows (checked: CO2 experiment 111.9 +- 1.3 -> 1333 a.u., Table II 1332 +- 15; N2 86.6 -> 1032, 1030; CO 144.0 -> 1715, 1720; H2 exact 60.5 -> 721); not recorded again. Table XVIII (static gamma_par, CCSD(T) against CCSD+T(CCSD), two figures: CO2 1100/1200, N2 1000/1000, CO 1600/1600) and the HF discussion (Table XIX) are not recorded.

DATASETS: for each gas, <quantity>_<gas> with rows the methods scf_tdhf, mbpt2, ccsd, ccsd_t (H2: scf_tdhf, mbpt2, ccsd for basis1 [3s2p] and basis2 [3s2p1d]; CCSD is full CI for H2): static_xxxx, static_zzzz, static_xxzz (the library’s cells print ‘gamma_xxxz’, the images gamma_xxzz), static_par, thg, eshg, kerr, dc_kerr. The accuracy claimed: ‘agreement to about 10 %’ with gas-phase experiment for H2, N2, CO2, C2H4 and CO (abstract). Values are printed to two or three significant figures (e.g. 1300.0).

H2 ‘EXACT’ COLUMN (Table IV footnote b: ‘evaluated by the formulas in the footnotes c-e in Table II using the pure electronic values from Ref. 48’, Bishop, Pipin and Cybulski 1991 = bishop_1991, and earlier Bishop papers): at R = 1.4 a0, not vibrationally averaged: static components 575.9, 682.5, 211.9 (bishop_1991 Table IV, R = 1.4), gamma_par 613.2 (= (8 x 575.9 + 3 x 682.5 + 12 x 211.9)/15 = 613.17, checked), THG 858.0 (footnote f), dc-SHG 721.0, EOKE 646.0: reproduced datasets exact_*. The text (p. 3025): ‘After averaging over the vibrational zero-point wave function the exact gamma_par becomes 682.7 a.u. at the static limit and 811.6 a.u. at lambda = 694.3 nm for dc-SHG’, with the pure vibrational +183.7 (static) and -13.5 (694.3 nm), totals 866.4 and 798.1 (these are bishop_1991’s values).

EXPERIMENTAL COLUMN (reproduced, datasets expt_<process>_<gas>): CO2 THG 1860 +- 270 (footnote l, Ref. 5: Ward and Elliott, J. Chem. Phys. 69, 5438 (1978), not in the library), dc-SHG 1332 +- 15 (m, Ref. 4: Ward and Miller, Phys. Rev. A 19, 826 (1979) = ward_1979); N2 THG 1270.0 and dc-SHG 1030 +- 12 (d, Ref. 4, ward_1979; a THG value from the ESHG paper is odd: ward_1979 to be checked); CO dc-SHG 1720 +- 48 (e, Ref. 4, ward_1979); H2 THG 950 +- 140 and dc-SHG 801 +- 4.5 (e: ‘from D. P. Shelton, Phys. Rev. A 42, 2578 (1990), and include vibrational effects’), EOKE 560 +- 60 (the library reads its footnote as c, Newell and Baird, a polarizability paper; the image is unclear; source uncertain). Experimental values are totals (electronic + vibrational, and for the Kerr effect possibly more), placed at w = 0.0656 a.u. (the ruby line, 694.3 nm).

Recorded bibliographic identity status: VALIDATED_WITH_WARNINGS. This concerns identification of the source; it does not establish the scientific correctness of its contents.

Datasets#

sekino_1993/static_xxxx_CO2#

{
  "id": "static_xxxx_CO2",
  "material": "CO2",
  "file": "CO2/sekino_1993__static_xxxx_CO2.csv",
  "table": "tbl_b4418052253e",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "xxxx"
  }
}

Table II, static gamma_xxxx (z the molecular axis); rows scf_tdhf, mbpt2, ccsd, ccsd_t. Electronic, experimental geometry, no vibrational correction.

sekino_1993/static_zzzz_CO2#

{
  "id": "static_zzzz_CO2",
  "material": "CO2",
  "file": "CO2/sekino_1993__static_zzzz_CO2.csv",
  "table": "tbl_b4418052253e",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "zzzz"
  }
}

Table II, static gamma_zzzz; rows scf_tdhf, mbpt2, ccsd, ccsd_t. Electronic, experimental geometry, no vibrational correction.

sekino_1993/static_xxzz_CO2#

{
  "id": "static_xxzz_CO2",
  "material": "CO2",
  "file": "CO2/sekino_1993__static_xxzz_CO2.csv",
  "table": "tbl_b4418052253e",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "xxzz"
  }
}

Table II, static gamma_xxzz (printed ‘gamma_xxxz’ in the library’s cells); rows scf_tdhf, mbpt2, ccsd, ccsd_t. Electronic, experimental geometry, no vibrational correction.

sekino_1993/static_par_CO2#

{
  "id": "static_par_CO2",
  "material": "CO2",
  "file": "CO2/sekino_1993__static_par_CO2.csv",
  "table": "tbl_b4418052253e",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table II, static gamma_par = (gamma_iijj + gamma_ijij + gamma_ijji)/15; rows scf_tdhf, mbpt2, ccsd, ccsd_t. Electronic, experimental geometry, no vibrational correction.

sekino_1993/thg_CO2#

{
  "id": "thg_CO2",
  "material": "CO2",
  "file": "CO2/sekino_1993__thg_CO2.csv",
  "table": "tbl_b4418052253e",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "thg",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table II, THG gamma_par(-3w; w, w, w) at w = 0.0656 a.u.; rows scf_tdhf, mbpt2, ccsd, ccsd_t. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.

sekino_1993/eshg_CO2#

{
  "id": "eshg_CO2",
  "material": "CO2",
  "file": "CO2/sekino_1993__eshg_CO2.csv",
  "table": "tbl_b4418052253e",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "eshg",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table II, dc-SHG gamma_par(-2w; w, w, 0) at w = 0.0656 a.u.; rows scf_tdhf, mbpt2, ccsd, ccsd_t. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.

sekino_1993/kerr_CO2#

{
  "id": "kerr_CO2",
  "material": "CO2",
  "file": "CO2/sekino_1993__kerr_CO2.csv",
  "table": "tbl_b4418052253e",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "kerr",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table II, IDRI gamma_par(-w; w, w, -w) at w = 0.0656 a.u.; rows scf_tdhf, mbpt2, ccsd, ccsd_t. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.

sekino_1993/dc_kerr_CO2#

{
  "id": "dc_kerr_CO2",
  "material": "CO2",
  "file": "CO2/sekino_1993__dc_kerr_CO2.csv",
  "table": "tbl_b4418052253e",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "dc_kerr",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table II, EOKE gamma_par(-w; w, 0, 0) at w = 0.0656 a.u. (the isotropic parallel average, not gamma_K); rows scf_tdhf, mbpt2, ccsd, ccsd_t. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.

sekino_1993/static_xxxx_N2#

{
  "id": "static_xxxx_N2",
  "material": "N2",
  "file": "N2/sekino_1993__static_xxxx_N2.csv",
  "table": "tbl_bb8355cdb8fd",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "xxxx"
  }
}

Table III, static gamma_xxxx (z the molecular axis); rows scf_tdhf, mbpt2, ccsd, ccsd_t. Electronic, experimental geometry, no vibrational correction.

sekino_1993/static_zzzz_N2#

{
  "id": "static_zzzz_N2",
  "material": "N2",
  "file": "N2/sekino_1993__static_zzzz_N2.csv",
  "table": "tbl_bb8355cdb8fd",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "zzzz"
  }
}

Table III, static gamma_zzzz; rows scf_tdhf, mbpt2, ccsd, ccsd_t. Electronic, experimental geometry, no vibrational correction.

sekino_1993/static_xxzz_N2#

{
  "id": "static_xxzz_N2",
  "material": "N2",
  "file": "N2/sekino_1993__static_xxzz_N2.csv",
  "table": "tbl_bb8355cdb8fd",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "xxzz"
  }
}

Table III, static gamma_xxzz (printed ‘gamma_xxxz’ in the library’s cells); rows scf_tdhf, mbpt2, ccsd, ccsd_t. Electronic, experimental geometry, no vibrational correction.

sekino_1993/static_par_N2#

{
  "id": "static_par_N2",
  "material": "N2",
  "file": "N2/sekino_1993__static_par_N2.csv",
  "table": "tbl_bb8355cdb8fd",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table III, static gamma_par = (gamma_iijj + gamma_ijij + gamma_ijji)/15; rows scf_tdhf, mbpt2, ccsd, ccsd_t. Electronic, experimental geometry, no vibrational correction.

sekino_1993/thg_N2#

{
  "id": "thg_N2",
  "material": "N2",
  "file": "N2/sekino_1993__thg_N2.csv",
  "table": "tbl_bb8355cdb8fd",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "thg",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table III, THG gamma_par(-3w; w, w, w) at w = 0.0656 a.u.; rows scf_tdhf, mbpt2, ccsd, ccsd_t. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.

sekino_1993/eshg_N2#

{
  "id": "eshg_N2",
  "material": "N2",
  "file": "N2/sekino_1993__eshg_N2.csv",
  "table": "tbl_bb8355cdb8fd",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "eshg",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table III, dc-SHG gamma_par(-2w; w, w, 0) at w = 0.0656 a.u.; rows scf_tdhf, mbpt2, ccsd, ccsd_t. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.

sekino_1993/kerr_N2#

{
  "id": "kerr_N2",
  "material": "N2",
  "file": "N2/sekino_1993__kerr_N2.csv",
  "table": "tbl_bb8355cdb8fd",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "kerr",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table III, IDRI gamma_par(-w; w, w, -w) at w = 0.0656 a.u.; rows scf_tdhf, mbpt2, ccsd, ccsd_t. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.

sekino_1993/dc_kerr_N2#

{
  "id": "dc_kerr_N2",
  "material": "N2",
  "file": "N2/sekino_1993__dc_kerr_N2.csv",
  "table": "tbl_bb8355cdb8fd",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "dc_kerr",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table III, EOKE gamma_par(-w; w, 0, 0) at w = 0.0656 a.u. (the isotropic parallel average, not gamma_K); rows scf_tdhf, mbpt2, ccsd, ccsd_t. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.

sekino_1993/static_xxxx_H2#

{
  "id": "static_xxxx_H2",
  "material": "H2",
  "file": "H2/sekino_1993__static_xxxx_H2.csv",
  "table": "tbl_91e0d5d3a5bb",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "xxxx"
  }
}

Table IV, static gamma_xxxx (z the molecular axis); rows scf_tdhf, mbpt2, ccsd for basis1 [3s2p] and basis2 [3s2p1d] (footnote a); CCSD is full CI for H2. Electronic, experimental geometry, no vibrational correction.

sekino_1993/static_zzzz_H2#

{
  "id": "static_zzzz_H2",
  "material": "H2",
  "file": "H2/sekino_1993__static_zzzz_H2.csv",
  "table": "tbl_91e0d5d3a5bb",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "zzzz"
  }
}

Table IV, static gamma_zzzz; rows scf_tdhf, mbpt2, ccsd for basis1 [3s2p] and basis2 [3s2p1d] (footnote a); CCSD is full CI for H2. Electronic, experimental geometry, no vibrational correction.

sekino_1993/static_xxzz_H2#

{
  "id": "static_xxzz_H2",
  "material": "H2",
  "file": "H2/sekino_1993__static_xxzz_H2.csv",
  "table": "tbl_91e0d5d3a5bb",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "xxzz"
  }
}

Table IV, static gamma_xxzz (printed ‘gamma_xxxz’ in the library’s cells); rows scf_tdhf, mbpt2, ccsd for basis1 [3s2p] and basis2 [3s2p1d] (footnote a); CCSD is full CI for H2. Electronic, experimental geometry, no vibrational correction.

sekino_1993/static_par_H2#

{
  "id": "static_par_H2",
  "material": "H2",
  "file": "H2/sekino_1993__static_par_H2.csv",
  "table": "tbl_91e0d5d3a5bb",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table IV, static gamma_par = (gamma_iijj + gamma_ijij + gamma_ijji)/15; rows scf_tdhf, mbpt2, ccsd for basis1 [3s2p] and basis2 [3s2p1d] (footnote a); CCSD is full CI for H2. Electronic, experimental geometry, no vibrational correction.

sekino_1993/thg_H2#

{
  "id": "thg_H2",
  "material": "H2",
  "file": "H2/sekino_1993__thg_H2.csv",
  "table": "tbl_91e0d5d3a5bb",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "thg",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table IV, THG gamma_par(-3w; w, w, w) at w = 0.0656 a.u.; rows scf_tdhf, mbpt2, ccsd for basis1 [3s2p] and basis2 [3s2p1d] (footnote a); CCSD is full CI for H2. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.

sekino_1993/eshg_H2#

{
  "id": "eshg_H2",
  "material": "H2",
  "file": "H2/sekino_1993__eshg_H2.csv",
  "table": "tbl_91e0d5d3a5bb",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "eshg",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table IV, dc-SHG gamma_par(-2w; w, w, 0) at w = 0.0656 a.u.; rows scf_tdhf, mbpt2, ccsd for basis1 [3s2p] and basis2 [3s2p1d] (footnote a); CCSD is full CI for H2. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.

sekino_1993/kerr_H2#

{
  "id": "kerr_H2",
  "material": "H2",
  "file": "H2/sekino_1993__kerr_H2.csv",
  "table": "tbl_91e0d5d3a5bb",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "kerr",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table IV, IDRI gamma_par(-w; w, w, -w) at w = 0.0656 a.u.; rows scf_tdhf, mbpt2, ccsd for basis1 [3s2p] and basis2 [3s2p1d] (footnote a); CCSD is full CI for H2. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.

sekino_1993/dc_kerr_H2#

{
  "id": "dc_kerr_H2",
  "material": "H2",
  "file": "H2/sekino_1993__dc_kerr_H2.csv",
  "table": "tbl_91e0d5d3a5bb",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "dc_kerr",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table IV, EOKE gamma_par(-w; w, 0, 0) at w = 0.0656 a.u. (the isotropic parallel average, not gamma_K); rows scf_tdhf, mbpt2, ccsd for basis1 [3s2p] and basis2 [3s2p1d] (footnote a); CCSD is full CI for H2. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.

sekino_1993/static_xxxx_CO#

{
  "id": "static_xxxx_CO",
  "material": "CO",
  "file": "CO/sekino_1993__static_xxxx_CO.csv",
  "table": "tbl_e455f4ab1704",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "xxxx"
  }
}

Table VII, static gamma_xxxx (z the molecular axis); rows scf_tdhf, mbpt2, ccsd, ccsd_t. Electronic, experimental geometry, no vibrational correction.

sekino_1993/static_zzzz_CO#

{
  "id": "static_zzzz_CO",
  "material": "CO",
  "file": "CO/sekino_1993__static_zzzz_CO.csv",
  "table": "tbl_e455f4ab1704",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "zzzz"
  }
}

Table VII, static gamma_zzzz; rows scf_tdhf, mbpt2, ccsd, ccsd_t. Electronic, experimental geometry, no vibrational correction.

sekino_1993/static_xxzz_CO#

{
  "id": "static_xxzz_CO",
  "material": "CO",
  "file": "CO/sekino_1993__static_xxzz_CO.csv",
  "table": "tbl_e455f4ab1704",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "xxzz"
  }
}

Table VII, static gamma_xxzz (printed ‘gamma_xxxz’ in the library’s cells); rows scf_tdhf, mbpt2, ccsd, ccsd_t. Electronic, experimental geometry, no vibrational correction.

sekino_1993/static_par_CO#

{
  "id": "static_par_CO",
  "material": "CO",
  "file": "CO/sekino_1993__static_par_CO.csv",
  "table": "tbl_e455f4ab1704",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table VII, static gamma_par = (gamma_iijj + gamma_ijij + gamma_ijji)/15; rows scf_tdhf, mbpt2, ccsd, ccsd_t. Electronic, experimental geometry, no vibrational correction.

sekino_1993/thg_CO#

{
  "id": "thg_CO",
  "material": "CO",
  "file": "CO/sekino_1993__thg_CO.csv",
  "table": "tbl_e455f4ab1704",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "thg",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table VII, THG gamma_par(-3w; w, w, w) at w = 0.0656 a.u.; rows scf_tdhf, mbpt2, ccsd, ccsd_t. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.

sekino_1993/eshg_CO#

{
  "id": "eshg_CO",
  "material": "CO",
  "file": "CO/sekino_1993__eshg_CO.csv",
  "table": "tbl_e455f4ab1704",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "eshg",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table VII, dc-SHG gamma_par(-2w; w, w, 0) at w = 0.0656 a.u.; rows scf_tdhf, mbpt2, ccsd, ccsd_t. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.

sekino_1993/kerr_CO#

{
  "id": "kerr_CO",
  "material": "CO",
  "file": "CO/sekino_1993__kerr_CO.csv",
  "table": "tbl_e455f4ab1704",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "kerr",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table VII, IDRI gamma_par(-w; w, w, -w) at w = 0.0656 a.u.; rows scf_tdhf, mbpt2, ccsd, ccsd_t. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.

sekino_1993/dc_kerr_CO#

{
  "id": "dc_kerr_CO",
  "material": "CO",
  "file": "CO/sekino_1993__dc_kerr_CO.csv",
  "table": "tbl_e455f4ab1704",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "hartree",
  "use": "check",
  "parameters": {
    "process": "dc_kerr",
    "convention": "T",
    "part": "electronic",
    "component": "parallel"
  }
}

Table VII, EOKE gamma_par(-w; w, 0, 0) at w = 0.0656 a.u. (the isotropic parallel average, not gamma_K); rows scf_tdhf, mbpt2, ccsd, ccsd_t. Correlated values = static correlated x TDHF percentage dispersion (footnote g). Electronic, experimental geometry, no vibrational correction.